ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

exclude tersoff/intel. fix newton off instantiation.

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-07-11 00:53:26 -04:00
parent eff03f1493
commit bfc9df1302
1 changed files with 8 additions and 8 deletions
Download Patch File Download Diff File Expand all files Collapse all files

12
unittest/force-styles/test_pair_style.cpp
View File

@ -740,14 +740,14 @@ TEST(PairStyle, omp)
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
// skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair == 0) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
lmp = init_lammps(argc, argv, test_config, false);
if (!verbose) ::testing::internal::GetCapturedStdout();
// skip over these tests if newton pair is forced to be on
if (lmp->force->newton_pair == 0) {
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
@ -983,7 +983,7 @@ TEST(PairStyle, intel)
int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc, argv, test_config);
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -1089,9 +1089,9 @@ TEST(PairStyle, intel)
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats:" << stats << std::endl;
// pair style sw requires newton on, but that also requires fdotr for /intel
// pair styles sw and tersoff require newton on, but that also requires fdotr for /intel
std::cerr << "pair style : " << test_config.pair_style << "\n";
if (test_config.pair_style != "sw") {
if ((test_config.pair_style != "sw") && (test_config.pair_style != "tersoff")) {
if (!verbose) ::testing::internal::CaptureStdout();
restart_lammps(lmp, test_config, true, false);